7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C21H20O3 — CID 2196838

IUPAC7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc(C)cc(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIInChI=1S/C21H20O3/c1-13-8-14(2)10-15(9-13)12-23-16-6-7-18-17-4-3-5-19(17)21(22)24-20(18)11-16/h6-11H,3-5,12H2,1-2H3
InChIKeyHRFUSXNJASVUCQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.48
Rot. Bonds3

About 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 2196838) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID2196838
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc(C)cc(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIInChI=1S/C21H20O3/c1-13-8-14(2)10-15(9-13)12-23-16-6-7-18-17-4-3-5-19(17)21(22)24-20(18)11-16/h6-11H,3-5,12H2,1-2H3
InChIKeyHRFUSXNJASVUCQ-UHFFFAOYSA-N
XLogP4.48
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2891561
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528
5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7078069
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
7-[2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 905615
7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 6323816
7-(oxiran-2-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 13005005
5-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylic acid
CID 20990847
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
7-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 132578517
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 2196838) is 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1cc(C)cc(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1.
What is the InChIKey of 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is HRFUSXNJASVUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-13-8-14(2)10-15(9-13)12-23-16-6-7-18-17-4-3-5-19(17)21(22)24-20(18)11-16/h6-11H,3-5,12H2,1-2H3.
What are the key properties of 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 320.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 2196838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).